Gaussian 16 GINC-IRENE3269 ZOUBRITL Me_Me-H+ DZ ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 144.92469999999997 1 1 AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:29nC3C3C3C3C3C3HHHHN4BCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.7232,1.1354,.8999;.6608,1.0571,.8381;1.4484,2.1326,.4023;.7553,3.2967,.0513;-.6219,3.4127,.1324;-1.3657,2.3167,.5523;-1.3005,.2803,1.2305;1.1586,.1385,1.1301;-1.1284,4.3351,-.1268;-2.4445,2.3939,.6118;1.5319,4.4845,-.3811;3.0072,1.8944,.2461;1.0902,5.061,-1.6862;.1222,5.5412,-1.5628;1.8335,5.7923,-2.001;1.0271,4.2583,-2.4166;1.6115,5.5283,.6848;2.3187,6.2935,.368;.6229,5.9609,.8272;1.9447,5.0609,1.6093;2.4873,4.1322,-.5527;3.7613,2.6218,-1.0285;3.0486,2.8112,-1.8038;4.1929,3.5466,-.7071;4.5314,1.9792,-1.4013;3.8016,.948,1.3396;3.6472,-.0829,1.0978;4.8481,1.1687,1.3086;3.4246,1.1443,2.3215; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Me-H+.log NProcShared=64 Mem=60GB Chk=Me_Me-H+_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Me-H+ DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 22 22 22 26 26 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29 1.3876 1.3889 1.0834 1.4025 1.0848 1.3996 1.5845 1.3845 1.4835 1.3895 1.0838 1.0832 1.4936 1.494 1.0327 1.65 1.65 1.0876 1.0892 1.0871 1.089 1.0885 1.0882 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29 119.8862 120.0347 120.0748 122.0531 119.5689 118.3775 115.9546 117.8933 125.977 123.2022 118.6766 118.0806 118.9577 121.4804 119.5616 119.921 120.5075 119.5703 114.1411 112.2926 105.0432 111.6841 105.0758 107.9147 117.3535 119.6375 123.009 109.5402 108.0551 108.6169 110.114 110.5198 109.9425 108.5412 108.8213 108.803 110.4016 110.4932 109.7358 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 3 3 3 26 26 26 3 3 3 22 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 26 22 26 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 27 28 29 27 28 29 -1.4893 178.7592 179.2625 -0.489 0.5712 -179.031 179.8191 0.2168 0.88 -174.601 -179.3657 5.1534 0.6395 178.2727 175.703 -6.6637 142.1499 -37.8275 -32.8279 147.1948 -1.519 178.6837 -179.1655 1.0372 127.7702 -103.8146 13.2137 -54.4743 73.9408 -169.0308 0.8798 -179.5142 -179.3189 0.2871 70.8354 -169.1978 -49.9649 -57.8879 62.0789 -178.6882 -174.6272 -54.6605 64.5725 171.0886 -68.7279 50.8052 -59.2162 60.9673 -179.4996 55.7895 175.973 -64.4939 -24.2346 95.7655 -144.2345 155.742 -84.258 35.742 80.1843 -159.8157 -39.8157 -99.7918 20.2083 140.2083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00287 0.00444 0.00539 0.01044 0.01360 0.01683 0.01965 0.02132 0.02193 0.02234 0.02240 0.02272 0.02317 0.02742 0.03272 0.03634 0.04946 0.05299 0.05855 0.05986 0.06024 0.06056 0.06099 0.06202 0.06909 0.07173 0.11616 0.12876 0.15068 0.15893 0.15992 0.15999 0.16000 0.16003 0.16012 0.16021 0.16063 0.16100 0.16185 0.16285 0.16620 0.16840 0.18737 0.19689 0.20760 0.21994 0.22374 0.23097 0.23971 0.24573 0.25154 0.25910 0.29073 0.33175 0.33523 0.34714 0.34912 0.34927 0.34969 0.35016 0.35065 0.35169 0.35469 0.35568 0.35588 0.35614 0.35989 0.36937 0.37101 0.37222 0.37338 0.37377 0.39286 0.42404 0.42786 0.45733 0.46534 0.47555 0.48312 0.57149 -4.22899005e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.62716 2.62776 2.04899 2.65724 2.05045 2.64816 2.99499 2.62059 2.80547 2.62911 2.05024 2.04866 2.82778 2.83067 1.93358 2.99656 2.96397 2.05633 2.05955 2.05751 2.05903 2.05782 2.05772 2.07229 2.08164 2.07019 2.08175 2.06708 2.06591 2.09347 2.09351 2.09612 2.13445 2.07440 2.07427 2.01329 2.05656 2.21232 2.16019 2.06451 2.05683 2.07290 2.12308 2.08720 2.09158 2.10454 2.08701 1.98905 1.95255 1.83994 1.95642 1.84813 1.86613 2.14800 2.07755 2.05628 1.90788 1.89015 1.89309 1.91646 1.92453 1.93112 1.89762 1.89650 1.89177 1.92468 1.93314 1.91931 2.05469 1.92782 1.89647 1.89848 1.85845 1.81115 1.86858 1.96369 2.00495 1.84492 1.86232 1.90905 -0.02773 3.12610 3.12746 -0.00190 0.00413 -3.12578 3.13210 0.00219 0.02562 -3.07074 -3.12821 0.05861 -0.00100 3.07740 3.09066 -0.11412 2.54717 -0.53721 -0.54340 2.65540 -0.02118 3.11913 -3.09984 0.04047 2.23724 -1.80387 0.21816 -0.96376 1.27831 -2.98284 0.01933 -3.13383 -3.12101 0.00902 1.22946 -2.96621 -0.86958 -1.01064 1.07688 -3.10968 -3.03945 -0.95193 1.14470 3.04800 -1.13997 0.94537 -0.97595 1.11926 -3.07858 1.04196 3.13717 -1.06067 -0.34865 1.84592 -2.46135 2.73639 -1.35222 0.62369 1.53047 -2.73331 -0.53380 -1.55692 0.46248 2.66199 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00006 0.00001 0.00003 -0.00006 -0.00007 -0.00006 -0.00003 -0.00005 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00005 -0.00008 -0.00007 -0.00007 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00009 0.00006 0.00009 0.00008 0.00006 0.00009 0.00004 0.00000 0.00003 0.00004 0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00005 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00013 -0.00003 -0.00003 0.00001 -0.00002 -0.00006 -0.00003 -0.00004 0.00007 0.00002 -0.00004 0.00005 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00000 0.00003 0.00003 -0.00018 0.00006 0.00016 -0.00005 -0.00001 0.00002 -0.00003 0.00009 -0.00000 -0.00001 -0.00006 -0.00000 0.00001 -0.00003 0.00006 0.00002 -0.00000 0.00005 -0.00005 -0.00000 -0.00003 -0.00028 0.00000 -0.00024 0.00005 -0.00024 0.00032 0.00004 0.00003 -0.00005 -0.00025 -0.00034 -0.00004 -0.00007 0.00025 0.00022 0.00015 0.00025 0.00014 -0.00012 -0.00003 -0.00014 0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00000 -0.00002 -0.00005 -0.00008 -0.00009 0.00004 0.00001 -0.00000 -0.00010 -0.00014 -0.00012 0.00005 0.00002 0.00004 -0.00001 -0.00005 -0.00003 0.00003 -0.00013 0.00003 0.00011 -0.00004 0.00011 0.00003 0.00005 0.00012 -0.00006 -0.00004 0.00004 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00005 -0.00002 0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00009 -0.00007 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00011 -0.00003 -0.00004 0.00000 -0.00001 -0.00005 -0.00002 -0.00003 0.00005 0.00001 -0.00004 0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00018 0.00006 0.00018 -0.00006 -0.00002 0.00004 -0.00006 0.00009 0.00004 -0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00001 0.00004 -0.00004 0.00001 -0.00001 -0.00028 -0.00001 -0.00028 0.00000 -0.00026 0.00030 0.00004 0.00004 -0.00004 -0.00026 -0.00035 0.00000 -0.00001 0.00026 0.00025 0.00010 0.00017 0.00008 -0.00015 -0.00007 -0.00017 0.00000 -0.00004 0.00001 -0.00004 -0.00004 -0.00007 -0.00008 -0.00010 -0.00013 -0.00014 -0.00003 -0.00007 -0.00008 -0.00008 -0.00011 -0.00010 0.00005 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00011 -0.00006 0.00012 0.00019 0.00002 0.00020 0.00006 0.00005 0.00014 -0.00001 -0.00003 0.00007 2.62716 2.62776 2.04899 2.65723 2.05045 2.64818 2.99503 2.62061 2.80550 2.62910 2.05023 2.04866 2.82779 2.83065 1.93356 2.99658 2.96393 2.05632 2.05955 2.05751 2.05902 2.05782 2.05771 2.07234 2.08169 2.07017 2.08177 2.06709 2.06594 2.09347 2.09351 2.09613 2.13448 2.07438 2.07426 2.01328 2.05665 2.21225 2.16017 2.06450 2.05685 2.07292 2.12309 2.08718 2.09156 2.10454 2.08702 1.98917 1.95252 1.83990 1.95642 1.84812 1.86608 2.14798 2.07752 2.05633 1.90788 1.89012 1.89314 1.91645 1.92454 1.93110 1.89759 1.89650 1.89176 1.92467 1.93317 1.91933 2.05451 1.92788 1.89666 1.89842 1.85843 1.81119 1.86852 1.96378 2.00499 1.84489 1.86227 1.90904 -0.02772 3.12611 3.12750 -0.00185 0.00411 -3.12575 3.13206 0.00219 0.02561 -3.07102 -3.12822 0.05834 -0.00100 3.07714 3.09097 -0.11408 2.54722 -0.53725 -0.54366 2.65506 -0.02118 3.11913 -3.09958 0.04073 2.23734 -1.80370 0.21824 -0.96391 1.27824 -2.98301 0.01933 -3.13387 -3.12100 0.00898 1.22942 -2.96628 -0.86966 -1.01074 1.07675 -3.10982 -3.03948 -0.95200 1.14462 3.04793 -1.14008 0.94527 -0.97590 1.11928 -3.07855 1.04197 3.13715 -1.06068 -0.34854 1.84586 -2.46123 2.73658 -1.35220 0.62389 1.53053 -2.73326 -0.53365 -1.55694 0.46245 2.66206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.000956 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.108258e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 22 22 22 26 26 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29 1.3902 1.3905 1.0843 1.4062 1.0851 1.4013 1.5849 1.3868 1.4846 1.3913 1.0849 1.0841 1.4964 1.4979 1.0232 1.5857 1.5685 1.0882 1.0899 1.0888 1.0896 1.089 1.0889 1.0966 1.1016 1.0955 1.1016 1.0939 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29 119.9472 119.9492 120.099 122.2951 118.8543 118.847 115.353 117.832 126.7565 123.77 118.2875 117.8478 118.7684 121.6437 119.5878 119.8387 120.5812 119.5768 113.9644 111.8728 105.4209 112.0945 105.8902 106.9213 123.0714 119.0347 117.8162 109.3133 108.2979 108.4662 109.805 110.2674 110.6448 108.7257 108.6615 108.3904 110.2762 110.7605 109.9683 117.7251 110.4558 108.66 108.7749 106.4812 103.771 107.0619 112.5112 114.8754 105.7059 106.7028 109.3804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 3 3 3 26 26 26 3 3 3 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 26 22 26 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 27 28 29 27 28 -1.589 179.1121 179.1902 -0.1088 0.2363 -179.0943 179.456 0.1254 1.4679 -175.9406 -179.2332 3.3584 -0.0574 176.3219 177.0819 -6.5388 145.9423 -30.7801 -31.1343 152.1433 -1.2134 178.7131 -177.6075 2.319 128.1845 -103.3544 12.4998 -55.2192 73.2419 -170.9039 1.1074 -179.5552 -178.8207 0.5167 70.4427 -169.9513 -49.8232 -57.9055 61.7005 -178.1714 -174.1477 -54.5418 65.5863 174.6378 -65.3155 54.1657 -55.9178 64.129 -176.3899 59.7001 179.7468 -60.7721 -19.9764 105.7635 -141.0251 156.7835 -77.4765 35.7348 87.6896 -156.6069 -30.5843 -89.2051 26.4983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:29nC3C3C3C3C3C3HHHHN4BCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.7232,1.1354,.8999;.6608,1.0571,.8381;1.4484,2.1326,.4023;.7553,3.2967,.0513;-.6219,3.4127,.1324;-1.3657,2.3167,.5523;-1.3005,.2803,1.2305;1.1586,.1385,1.1301;-1.1284,4.3351,-.1268;-2.4445,2.394,.6118;1.5319,4.4845,-.3811;3.0072,1.8944,.2461;1.0902,5.0611,-1.6862;.1222,5.5412,-1.5628;1.8335,5.7923,-2.001;1.0271,4.2583,-2.4166;1.6115,5.5283,.6848;2.3187,6.2935,.368;.6229,5.9609,.8272;1.9447,5.0609,1.6093;2.4873,4.1322,-.5527;3.7613,2.6218,-1.0285;3.0486,2.8112,-1.8038;4.1929,3.5466,-.7071;4.5314,1.9792,-1.4013;3.8015,.948,1.3396;3.6472,-.0829,1.0977;4.8481,1.1687,1.3086;3.4246,1.1443,2.3215; 0.000000 1.387580 0.000000 2.440885 1.402487 0.000000 2.752726 2.375714 1.399597 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2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68348 0.75791 0.73166 0.57128 0.49140 0.19293 0.25173 0.38449 0.00287 0.00564 0.00426 0.01017 0.01169 1.99658 0.68432 0.76000 0.72800 0.55800 0.52647 0.21284 0.29033 0.38178 0.00325 0.00646 0.00372 0.01094 0.01157 1.99693 0.67353 0.78894 0.70778 0.57457 0.52391 0.14258 0.17179 0.35241 0.00373 0.00473 0.00574 0.00751 0.00955 1.99665 0.68131 0.74477 0.66080 0.62868 0.43506 0.16135 0.14000 0.39133 0.00414 0.00870 0.00707 0.01416 0.01749 1.99652 0.67920 0.74518 0.73675 0.59486 0.46839 0.16169 0.28672 0.40076 0.00338 0.00634 0.00372 0.01098 0.00951 1.99654 0.68509 0.75802 0.73171 0.56594 0.51098 0.29435 0.18955 0.36869 0.00399 0.00354 0.00588 0.01209 0.00968 0.52927 0.28812 0.00339 0.00555 0.00305 0.52965 0.30083 0.00321 0.00615 0.00283 0.52733 0.29817 0.00331 0.00609 0.00297 0.52914 0.28391 0.00778 0.00189 0.00237 1.99718 0.76705 0.85727 0.83301 0.82354 0.83706 0.47098 0.43940 0.42404 0.01137 0.00666 0.01183 0.00909 0.00864 1.99615 0.55744 0.60792 0.31929 0.45805 0.33014 0.11886 0.11028 0.11602 0.01029 0.01279 0.00772 0.01242 0.00911 1.99642 0.65946 0.74537 0.73775 0.60735 0.60823 0.35387 0.34091 0.17588 0.00966 0.00545 0.01114 0.00435 0.00836 0.52271 0.26671 0.00645 0.00318 0.00151 0.52270 0.26621 0.00408 0.00470 0.00224 0.52118 0.25853 0.00214 0.00467 0.00420 1.99645 0.66065 0.76376 0.66294 0.66086 0.60633 0.37923 0.24581 0.24128 0.00682 0.00467 0.01364 0.00593 0.00799 0.52312 0.26758 0.00396 0.00507 0.00198 0.52145 0.26546 0.00645 0.00255 0.00203 0.52190 0.26269 0.00283 0.00236 0.00582 0.49277 0.12188 0.01371 0.00566 0.00433 1.99669 0.63810 0.71639 0.69942 0.71620 0.67272 0.38853 0.39858 0.33634 0.00342 0.00580 0.00477 0.00084 0.00659 0.52122 0.33880 0.00348 0.00270 0.00587 0.51047 0.31563 0.00440 0.00476 0.00331 0.51018 0.29657 0.00470 0.00458 0.00300 1.99660 0.64148 0.71303 0.70955 0.71427 0.64219 0.36469 0.37945 0.34709 0.00555 0.00373 0.00402 0.00662 0.00150 0.50906 0.31553 0.00273 0.00654 0.00336 0.51746 0.32332 0.00672 0.00288 0.00243 0.51853 0.32589 0.00311 0.00267 0.00624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C H H H H N B C H H H C H H H H C H H H C H H H -0.096083 -0.174257 0.036263 0.108491 -0.104028 -0.136053 0.170629 0.157327 0.162139 0.174903 -0.497135 0.333518 -0.264171 0.199443 0.200071 0.209273 -0.256369 0.198283 0.202052 0.204401 0.361651 -0.584414 0.127928 0.161427 0.180963 -0.529771 0.162780 0.147180 0.143558 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.501090 -0.455265 -0.451518 -0.402531 -0.398839 -0.047664 -0.010031 0.039533 0.065745 0.101354 1.399995 1.230564 1.369934 1.187632 1.129075 1.110455 1.361312 1.214644 1.151609 1.265109 4.673203751282D+02 6.5239 19.3362 -1.1076 20.4372 -45.8301 26.4875 -66.1862 26.6450 -3.3858 -9.8002 -17.3205 54.9971 -37.6766 26.6450 -3.3858 -9.8002 -226.5112 -104.3738 -43.4167 37.8127 -124.7993 -12.3875 -87.2553 -180.1707 -56.8971 -10.8745 -1837.6539 -1985.0357 -431.5948 -591.7012 -17.0799 -65.3350 -134.7277 -2.4643 35.4358 -790.6287 -413.6717 -721.8725 17.5137 -44.5174 -214.3253 0 -470.6060653 4.682E-9 1.914E-5 -12.8773906,40.8889936,-28.0116029,19.8098829,-2.5172484,-7.286178 C01 [X(C10H17B1N1)] 0.0624047 2.0538406 -0.6866189 -0.000001791 -0.000013922 -0.000032578 -0.000010639 0.000004414 -0.000029419 -0.000002852 -0.000032930 -0.000007032 0.000007611 0.000002971 -0.000009284 -0.000006299 -0.000006607 0.000005996 -0.000006357 -0.000002694 -0.000023315 -0.000004427 -0.000017054 -0.000045762 -0.000004818 -0.000016053 -0.000041300 -0.000001692 -0.000000520 0.000004172 -0.000002590 -0.000008658 -0.000023508 0.000004296 0.000019191 0.000021903 -0.000002975 0.000000487 -0.000016188 0.000007895 0.000026554 0.000019369 0.000010074 0.000021855 0.000022889 0.000009932 0.000027979 0.000038404 0.000010186 0.000036878 0.000009489 0.000003866 -0.000015184 0.000034945 -0.000003508 -0.000005151 0.000040539 -0.000004345 -0.000010319 0.000031245 -0.000006339 -0.000023404 0.000028646 -0.000005733 0.000013673 0.000023614 0.000033271 -0.000021385 0.000023044 -0.000009096 0.000027888 -0.000005283 0.000007549 0.000022251 0.000019425 0.000002168 0.000025625 -0.000010798 -0.000004724 0.000011564 -0.000022559 -0.000007069 -0.000016360 -0.000036847 0.000002178 -0.000018632 -0.000007123 -0.000013773 -0.000032457 -0.000012682 144.92469999999997 AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:29nC3C3C3C3C3C3HHHHN4BCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.7119,1.1664,.9761;.6734,1.0949,.8829;1.4492,2.1599,.3918;.7322,3.3093,.0333;-.6457,3.423,.1408;-1.3732,2.3326,.6071;-1.2739,.3172,1.3484;1.1724,.1814,1.1893;-1.164,4.3375,-.1278;-2.4518,2.4047,.6895;1.4937,4.5023,-.4147;3.0099,1.9295,.2392;1.0297,5.0639,-1.7218;.0543,5.5276,-1.5884;1.7522,5.8114,-2.0489;.9653,4.2508,-2.4431;1.5691,5.5497,.6535;2.2153,6.356,.3078;.5652,5.926,.844;1.9721,5.092,1.5556;2.4485,4.1713,-.5752;3.8724,2.5864,-.918;3.3432,2.9385,-1.8117;4.4849,3.4113,-.5207;4.6117,1.855,-1.2625;3.735,.9502,1.2267;3.665,-.059,.7906;4.8047,1.1609,1.3153;3.2926,.8926,2.2247; Gaussian 16 GINC-IRENE3269 ZOUBRITL Me_Me-H+ DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:29nC3C3C3C3C3C3HHHHN4BCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.7119,1.1664,.9761;.6734,1.0949,.8829;1.4492,2.1599,.3918;.7322,3.3093,.0333;-.6457,3.423,.1408;-1.3732,2.3326,.6071;-1.2739,.3172,1.3484;1.1724,.1814,1.1893;-1.164,4.3375,-.1278;-2.4518,2.4047,.6895;1.4937,4.5023,-.4147;3.0099,1.9295,.2392;1.0297,5.0639,-1.7218;.0543,5.5275,-1.5884;1.7522,5.8114,-2.0489;.9653,4.2508,-2.4431;1.5691,5.5497,.6535;2.2153,6.356,.3078;.5652,5.926,.844;1.9721,5.092,1.5556;2.4485,4.1713,-.5752;3.8724,2.5864,-.918;3.3432,2.9385,-1.8117;4.4849,3.4113,-.5207;4.6117,1.855,-1.2625;3.735,.9502,1.2267;3.665,-.059,.7906;4.8047,1.1609,1.3153;3.2926,.8926,2.2247; Me_Me-H+ DZ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 22 22 22 26 26 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29 1.3902 1.3905 1.0843 1.4062 1.0851 1.4013 1.5849 1.3868 1.4846 1.3913 1.0849 1.0841 1.4964 1.4979 1.0232 1.5857 1.5685 1.0882 1.0899 1.0888 1.0896 1.089 1.0889 1.0966 1.1016 1.0955 1.1016 1.0939 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29 119.9472 119.9492 120.099 122.2951 118.8543 118.847 115.353 117.832 126.7565 123.77 118.2875 117.8478 118.7684 121.6437 119.5878 119.8387 120.5812 119.5768 113.9644 111.8728 105.4209 112.0945 105.8902 106.9213 123.0714 119.0347 117.8162 109.3133 108.2979 108.4662 109.805 110.2674 110.6448 108.7257 108.6615 108.3904 110.2762 110.7605 109.9683 117.7251 110.4558 108.66 108.7749 106.4812 103.771 107.0619 112.5112 114.8754 105.7059 106.7028 109.3804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 3 3 3 26 26 26 3 3 3 22 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 26 22 26 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 27 28 29 27 28 29 -1.589 179.1121 179.1902 -0.1088 0.2363 -179.0943 179.456 0.1254 1.4679 -175.9406 -179.2332 3.3584 -0.0574 176.3219 177.0819 -6.5388 145.9423 -30.7801 -31.1343 152.1433 -1.2134 178.7131 -177.6075 2.319 128.1845 -103.3544 12.4998 -55.2192 73.2419 -170.9039 1.1074 -179.5552 -178.8207 0.5167 70.4427 -169.9513 -49.8232 -57.9055 61.7005 -178.1714 -174.1477 -54.5418 65.5863 174.6378 -65.3155 54.1657 -55.9178 64.129 -176.3899 59.7001 179.7468 -60.7721 -19.9764 105.7635 -141.0251 156.7835 -77.4765 35.7348 87.6896 -156.6069 -30.5843 -89.2051 26.4983 152.5209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00196 0.00245 0.00378 0.00529 0.00837 0.01482 0.01671 0.01822 0.01965 0.02146 0.02340 0.02632 0.02842 0.02897 0.03056 0.03400 0.04160 0.04348 0.04487 0.04730 0.04916 0.05009 0.05068 0.05199 0.05346 0.05470 0.05868 0.10081 0.10624 0.11028 0.11301 0.11426 0.11691 0.12162 0.12498 0.12608 0.12966 0.13352 0.14112 0.15873 0.16284 0.16599 0.17827 0.18034 0.18605 0.18928 0.19532 0.19736 0.20288 0.20846 0.22656 0.24848 0.25908 0.28152 0.28581 0.31788 0.33258 0.33331 0.33410 0.34234 0.34644 0.34774 0.35059 0.35568 0.35682 0.35868 0.35977 0.36148 0.36242 0.36378 0.36974 0.37069 0.37158 0.37367 0.40383 0.43455 0.44324 0.47940 0.49058 0.52793 0.66422 Angle between quadratic step and forces= 58.91 degrees. 1 2 0.00026913 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.62716 2.62776 2.04899 2.65724 2.05045 2.64816 2.99499 2.62059 2.80547 2.62911 2.05024 2.04866 2.82778 2.83067 1.93358 2.99656 2.96397 2.05633 2.05955 2.05751 2.05903 2.05782 2.05772 2.07229 2.08164 2.07019 2.08175 2.06708 2.06591 2.09347 2.09351 2.09612 2.13445 2.07440 2.07427 2.01329 2.05656 2.21232 2.16019 2.06451 2.05683 2.07290 2.12308 2.08720 2.09158 2.10454 2.08701 1.98905 1.95255 1.83994 1.95642 1.84813 1.86613 2.14800 2.07755 2.05628 1.90788 1.89015 1.89309 1.91646 1.92453 1.93112 1.89762 1.89650 1.89177 1.92468 1.93314 1.91931 2.05469 1.92782 1.89647 1.89848 1.85845 1.81115 1.86858 1.96369 2.00495 1.84492 1.86232 1.90905 -0.02773 3.12610 3.12746 -0.00190 0.00413 -3.12578 3.13210 0.00219 0.02562 -3.07074 -3.12821 0.05861 -0.00100 3.07740 3.09066 -0.11412 2.54717 -0.53721 -0.54340 2.65540 -0.02118 3.11913 -3.09984 0.04047 2.23724 -1.80387 0.21816 -0.96376 1.27831 -2.98284 0.01933 -3.13383 -3.12101 0.00902 1.22946 -2.96621 -0.86958 -1.01064 1.07688 -3.10968 -3.03945 -0.95193 1.14470 3.04800 -1.13997 0.94537 -0.97595 1.11926 -3.07858 1.04196 3.13717 -1.06067 -0.34865 1.84592 -2.46135 2.73639 -1.35222 0.62369 1.53047 -2.73331 -0.53380 -1.55692 0.46248 2.66199 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 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0.00006 0.00003 0.00023 2.62715 2.62776 2.04899 2.65722 2.05045 2.64818 2.99503 2.62062 2.80550 2.62910 2.05024 2.04866 2.82779 2.83065 1.93356 2.99656 2.96392 2.05632 2.05955 2.05751 2.05902 2.05782 2.05772 2.07236 2.08169 2.07016 2.08179 2.06709 2.06594 2.09347 2.09350 2.09614 2.13449 2.07438 2.07426 2.01327 2.05665 2.21225 2.16017 2.06452 2.05682 2.07293 2.12308 2.08718 2.09156 2.10454 2.08702 1.98913 1.95252 1.83994 1.95644 1.84811 1.86607 2.14797 2.07748 2.05639 1.90790 1.89013 1.89311 1.91645 1.92453 1.93110 1.89759 1.89650 1.89176 1.92467 1.93317 1.91932 2.05440 1.92788 1.89671 1.89843 1.85846 1.81121 1.86841 1.96383 2.00500 1.84491 1.86226 1.90908 -0.02770 3.12612 3.12752 -0.00184 0.00411 -3.12576 3.13206 0.00218 0.02558 -3.07105 -3.12824 0.05831 -0.00097 3.07721 3.09099 -0.11401 2.54713 -0.53733 -0.54374 2.65498 -0.02118 3.11916 -3.09963 0.04072 2.23722 -1.80382 0.21813 -0.96398 1.27816 -2.98307 0.01933 -3.13387 -3.12104 0.00895 1.22942 -2.96626 -0.86965 -1.01073 1.07678 -3.10980 -3.03947 -0.95196 1.14465 3.04800 -1.14001 0.94534 -0.97586 1.11932 -3.07851 1.04201 3.13719 -1.06065 -0.34879 1.84554 -2.46149 2.73633 -1.35253 0.62362 1.53060 -2.73321 -0.53350 -1.55686 0.46251 2.66222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001029 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.371392e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 22 22 22 26 26 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29 1.3902 1.3905 1.0843 1.4062 1.0851 1.4013 1.5849 1.3868 1.4846 1.3913 1.0849 1.0841 1.4964 1.4979 1.0232 1.5857 1.5685 1.0882 1.0899 1.0888 1.0896 1.089 1.0889 1.0966 1.1016 1.0955 1.1016 1.0939 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29 119.9472 119.9492 120.099 122.2951 118.8543 118.847 115.353 117.832 126.7565 123.77 118.2875 117.8478 118.7684 121.6437 119.5878 119.8387 120.5812 119.5768 113.9644 111.8728 105.4209 112.0945 105.8902 106.9213 123.0714 119.0347 117.8162 109.3133 108.2979 108.4662 109.805 110.2674 110.6448 108.7257 108.6615 108.3904 110.2762 110.7605 109.9683 117.7251 110.4558 108.66 108.7749 106.4812 103.771 107.0619 112.5112 114.8754 105.7059 106.7028 109.3804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 3 3 3 26 26 26 3 3 3 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 26 22 26 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 27 28 29 27 28 -1.589 179.1121 179.1902 -0.1088 0.2363 -179.0943 179.456 0.1254 1.4679 -175.9406 -179.2332 3.3584 -0.0574 176.3219 177.0819 -6.5388 145.9423 -30.7801 -31.1343 152.1433 -1.2134 178.7131 -177.6075 2.319 128.1845 -103.3544 12.4998 -55.2192 73.2419 -170.9039 1.1074 -179.5552 -178.8207 0.5167 70.4427 -169.9513 -49.8232 -57.9055 61.7005 -178.1714 -174.1477 -54.5418 65.5863 174.6378 -65.3155 54.1657 -55.9178 64.129 -176.3899 59.7001 179.7468 -60.7721 -19.9764 105.7635 -141.0251 156.7835 -77.4765 35.7348 87.6896 -156.6069 -30.5843 -89.2051 26.4983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.390235 0.000000 2.449272 1.406153 0.000000 2.750665 2.372455 1.401344 0.000000 2.407160 2.776799 2.459125 1.386758 0.000000 1.390550 2.407590 2.835921 2.390770 1.391263 0.000000 1.084278 2.147906 3.424357 3.834918 3.391051 2.149776 0.000000 2.136824 1.085051 2.151014 3.363529 3.861666 3.383277 2.455193 0.000000 3.388053 3.861576 3.441100 2.163068 1.084938 2.145528 4.284196 4.946336 0.000000 2.154721 3.394045 3.920015 3.374378 2.144724 1.084106 2.485863 4.281033 2.462078 0.000000 4.234086 3.737269 2.477819 1.484592 2.459779 3.737752 5.318257 4.620203 2.678224 4.602808 0.000000 3.869989 2.563215 1.584879 2.670902 3.950085 4.416906 4.709637 2.708304 4.832610 5.500719 3.057067 0.000000 5.050021 4.760715 3.616206 2.499572 2.994819 4.319463 6.104473 5.686262 2.807309 5.000626 1.496397 4.194145 0.000000 5.116996 5.112610 4.148295 2.830257 2.812363 4.131064 6.126773 6.127532 2.243660 4.606667 2.121410 5.002090 1.088162 0.000000 6.066204 5.657256 4.402560 3.411281 4.031056 5.378166 7.133443 6.520635 3.790468 6.064481 2.109753 4.678216 1.089865 1.782007 0.000000 4.900815 4.594267 3.555713 2.659628 3.155520 4.295581 5.904538 5.458688 3.146774 4.989758 2.111109 4.094280 1.088788 1.786161 1.791651 0.000000 4.951847 4.549763 3.402047 2.470778 3.113090 4.359966 5.995465 5.409533 3.090338 5.104918 1.497927 3.918306 2.483786 2.705798 2.721195 3.411836 0.000000 5.995633 5.512506 4.266342 3.399672 4.100731 5.399531 7.051643 6.323804 3.960337 6.127023 2.116350 4.497769 2.682271 2.991959 2.462705 3.682613 1.089590 0.000000 4.929765 4.832485 3.894868 2.744567 2.868102 4.089762 5.924206 5.786904 2.541310 4.639587 2.115058 4.723794 2.746409 2.517281 3.129112 3.711031 1.088952 1.787564 0.000000 4.790615 4.256271 3.197655 2.651939 3.411766 4.439029 5.777426 4.988712 3.638489 5.248103 2.111555 3.579232 3.410341 3.708432 3.682141 4.208406 1.088896 1.792765 1.783643 0.000000 4.628550 3.839359 2.445223 2.014652 3.262867 4.402661 5.692992 4.545368 3.643867 5.360244 1.023208 2.450229 2.030907 2.932250 2.312290 2.386474 2.045224 2.367943 2.939393 2.369525 0.000000 5.159422 3.962493 2.787310 3.359794 4.715287 5.468681 6.063850 4.185051 5.390354 6.527771 3.095517 1.585710 3.855507 4.865920 4.021738 3.680651 4.068865 4.296319 5.019486 4.000920 2.157962 0.000000 5.230310 4.217521 3.008120 3.218553 4.467512 5.335021 6.178621 4.617323 5.010803 6.334257 2.796091 2.309763 3.142955 4.191687 3.292627 2.788475 4.005400 4.176615 4.867857 4.225639 1.961997 1.096609 0.000000 5.855509 4.675851 3.407949 3.794791 5.173127 6.062454 6.799364 4.932445 5.737864 7.113066 3.185804 2.224597 4.014059 5.024840 3.945077 4.097338 3.801806 3.809109 4.852945 3.667434 2.174359 1.101556 1.787053 0.000000 5.815976 4.548660 3.581951 4.340969 5.662813 6.288237 6.619775 4.543202 6.388148 7.348752 4.177159 2.196859 4.830980 5.861984 4.944448 4.519909 5.155434 5.335453 6.114262 5.038475 3.242948 1.095496 1.756218 1.728598 0.000000 4.459156 3.084236 2.717511 4.000746 5.146281 5.328088 5.050180 2.675682 6.108075 6.378095 4.509472 1.568467 5.738896 6.513382 6.188050 5.659728 5.116168 5.690078 5.912104 4.513348 3.908583 2.701063 3.652145 3.110098 2.789810 0.000000 4.548949 3.207760 3.160998 4.529886 5.579293 5.580041 4.984486 2.535713 6.594831 6.595055 5.193569 2.165075 6.284999 7.064420 6.795799 6.026576 5.989095 6.594502 6.740345 5.475738 4.608724 3.156035 3.982462 3.799293 2.962214 1.101612 0.000000 5.526977 4.154390 3.620734 4.779547 6.016909 6.327775 6.136933 3.764143 6.913663 7.388830 5.012087 2.229425 6.221608 7.075682 6.500971 6.197924 5.492594 5.891478 6.395455 4.851236 4.264743 2.808755 3.882482 2.921899 2.676581 1.093851 1.749984 0.000000 4.203583 2.949913 2.892015 4.147115 5.124093 5.143981 4.685310 2.464402 6.104404 6.135292 4.820112 2.257835 6.172238 6.819821 6.695658 6.203486 5.208501 5.889400 5.889065 4.452716 4.393401 3.616925 4.525587 3.911916 3.850556 1.093235 1.760958 1.784747 0.000000 0.9911228 0.9254960 0.5531312 1 -470.606065325 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1110642286. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.02D-14 1.11D-09 XBig12= 6.78D+01 4.48D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.02D-14 1.11D-09 XBig12= 4.82D+00 4.38D-01. 87 vectors produced by pass 2 Test12= 1.02D-14 1.11D-09 XBig12= 6.80D-02 6.27D-02. 87 vectors produced by pass 3 Test12= 1.02D-14 1.11D-09 XBig12= 4.98D-04 2.69D-03. 87 vectors produced by pass 4 Test12= 1.02D-14 1.11D-09 XBig12= 2.26D-06 1.53D-04. 87 vectors produced by pass 5 Test12= 1.02D-14 1.11D-09 XBig12= 9.12D-09 8.38D-06. 59 vectors produced by pass 6 Test12= 1.02D-14 1.11D-09 XBig12= 3.89D-11 5.71D-07. 6 vectors produced by pass 7 Test12= 1.02D-14 1.11D-09 XBig12= 1.44D-13 4.05D-08. 3 vectors produced by pass 8 Test12= 1.02D-14 1.11D-09 XBig12= 4.89D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 590 with 90 vectors. Isotropic polarizability for W= 0.000000 132.47 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68348 0.75791 0.73166 0.57128 0.49140 0.19293 0.25173 0.38449 0.00287 0.00564 0.00426 0.01017 0.01169 1.99658 0.68432 0.76000 0.72800 0.55800 0.52647 0.21284 0.29033 0.38178 0.00325 0.00646 0.00372 0.01094 0.01157 1.99693 0.67353 0.78894 0.70778 0.57457 0.52391 0.14258 0.17179 0.35241 0.00373 0.00473 0.00574 0.00751 0.00955 1.99665 0.68131 0.74477 0.66080 0.62868 0.43506 0.16135 0.14000 0.39133 0.00414 0.00870 0.00707 0.01416 0.01749 1.99652 0.67920 0.74518 0.73675 0.59486 0.46839 0.16169 0.28672 0.40076 0.00338 0.00634 0.00372 0.01098 0.00951 1.99654 0.68509 0.75802 0.73171 0.56594 0.51098 0.29435 0.18955 0.36869 0.00399 0.00354 0.00588 0.01209 0.00968 0.52927 0.28812 0.00339 0.00555 0.00305 0.52965 0.30083 0.00321 0.00615 0.00283 0.52733 0.29817 0.00331 0.00609 0.00297 0.52914 0.28391 0.00778 0.00189 0.00237 1.99718 0.76705 0.85727 0.83301 0.82354 0.83706 0.47098 0.43940 0.42404 0.01137 0.00666 0.01183 0.00909 0.00864 1.99615 0.55744 0.60792 0.31929 0.45805 0.33014 0.11886 0.11028 0.11602 0.01029 0.01279 0.00772 0.01242 0.00911 1.99642 0.65946 0.74537 0.73775 0.60735 0.60823 0.35387 0.34091 0.17588 0.00966 0.00545 0.01114 0.00435 0.00836 0.52271 0.26671 0.00645 0.00318 0.00151 0.52270 0.26621 0.00408 0.00470 0.00224 0.52118 0.25853 0.00214 0.00467 0.00420 1.99645 0.66065 0.76376 0.66294 0.66086 0.60633 0.37923 0.24581 0.24128 0.00682 0.00467 0.01364 0.00593 0.00799 0.52312 0.26758 0.00396 0.00507 0.00198 0.52145 0.26546 0.00645 0.00255 0.00203 0.52190 0.26269 0.00283 0.00236 0.00582 0.49277 0.12188 0.01371 0.00566 0.00433 1.99669 0.63810 0.71639 0.69942 0.71620 0.67272 0.38853 0.39858 0.33634 0.00342 0.00580 0.00477 0.00084 0.00659 0.52122 0.33880 0.00348 0.00270 0.00587 0.51047 0.31563 0.00440 0.00476 0.00331 0.51018 0.29657 0.00470 0.00458 0.00300 1.99660 0.64148 0.71303 0.70955 0.71427 0.64219 0.36469 0.37945 0.34709 0.00555 0.00373 0.00402 0.00662 0.00150 0.50906 0.31553 0.00273 0.00654 0.00336 0.51746 0.32332 0.00672 0.00288 0.00243 0.51853 0.32589 0.00311 0.00267 0.00624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C H H H H N B C H H H C H H H H C H H H C H H H -0.096083 -0.174256 0.036262 0.108491 -0.104028 -0.136053 0.170629 0.157327 0.162139 0.174903 -0.497135 0.333518 -0.264171 0.199443 0.200071 0.209273 -0.256369 0.198283 0.202052 0.204401 0.361651 -0.584414 0.127928 0.161427 0.180963 -0.529771 0.162781 0.147180 0.143558 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 22 26 C C C C C C N B C C C C 0.074545 -0.016929 0.036262 0.108491 0.058111 0.038850 -0.135484 0.333518 0.344615 0.348368 -0.114095 -0.076253 1.00000 162.205 -2.657 141.787 -8.450 -24.613 93.421 152.819 -2.797 138.383 -6.181 -19.903 95.493 -0.0005 -0.0001 0.0004 25.1732 35.0481 38.3028 87.9662 112.6792 138.8450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 87.3532 111.9925 135.5418 146.5077 161.0606 189.6553 211.9156 241.9518 287.7990 320.7910 332.0092 343.0445 354.8403 387.1198 440.1536 469.0590 505.7962 528.9263 570.7375 615.2458 674.6719 718.7672 762.7518 786.1801 802.7609 854.8639 867.7112 914.8140 937.7848 944.4760 1009.8539 1039.4133 1043.9961 1047.1504 1079.7794 1088.8997 1127.4607 1159.2210 1175.1884 1201.7271 1211.5646 1232.1230 1262.4490 1290.0695 1315.1818 1351.3239 1360.7060 1370.7427 1428.3444 1440.1615 1464.9256 1470.2253 1477.8405 1494.1655 1501.6047 1505.3420 1509.5519 1516.7068 1532.9154 1542.5872 1547.0982 1554.1830 1655.9599 1699.3892 3033.9203 3039.6874 3110.0183 3112.2304 3115.3322 3121.6760 3138.7611 3166.3024 3219.7395 3224.0353 3229.7318 3230.7092 3235.6116 3237.4738 3244.4805 3256.3280 3493.6593 2.8726 3.4319 2.5945 1.5738 3.3947 1.1846 1.5577 2.1975 1.2969 2.6795 2.0074 2.1162 1.4985 2.6878 2.3939 2.9795 2.7994 3.4072 3.3233 3.5979 2.9878 1.4702 3.3060 3.7062 1.3912 1.4780 1.6950 1.4610 1.8812 3.1821 1.3705 2.2301 2.6196 1.4524 1.1877 2.3728 2.1322 2.9323 1.5831 1.8578 1.1231 1.5262 2.7187 1.6990 1.8104 2.9405 1.4035 1.3686 1.3471 1.1831 1.0497 1.0941 1.1552 1.1678 1.2710 1.3369 1.0961 1.1565 1.0892 1.3389 1.2324 1.2711 5.3933 6.0425 1.0458 1.0479 1.0710 1.0451 1.0349 1.0847 1.0992 1.1037 1.1091 1.1089 1.0994 1.0964 1.0995 1.1009 1.0943 1.0991 1.0757 0.0129 0.0254 0.0281 0.0199 0.0519 0.0251 0.0412 0.0758 0.0633 0.1625 0.1304 0.1467 0.1112 0.2373 0.2733 0.3862 0.4220 0.5616 0.6378 0.8024 0.8013 0.4475 1.1332 1.3497 0.5282 0.6364 0.7519 0.7204 0.9748 1.6724 0.8234 1.4195 1.6822 0.9383 0.8159 1.6576 1.5969 2.3216 1.2882 1.5807 0.9713 1.3651 2.5529 1.6660 1.8450 3.1636 1.5310 1.5151 1.6193 1.4457 1.3273 1.3934 1.4865 1.5361 1.6886 1.7849 1.4716 1.5675 1.5079 1.8772 1.7379 1.8090 8.7138 10.2814 5.6719 5.7049 6.1035 5.9644 5.9180 6.2279 6.3806 6.5195 6.7741 6.7909 6.7565 6.7421 6.7821 6.7984 6.7871 6.8665 7.7361 0.8595 0.9564 0.7465 2.3305 2.1107 1.6097 3.1453 0.4654 0.9449 0.6402 1.6306 1.9282 0.5682 1.2245 0.5481 5.4012 5.0488 8.7176 14.6508 1.4909 3.1151 6.7853 16.0799 1.9118 38.8289 2.6984 1.9710 15.9527 24.7220 10.0349 1.1520 20.3101 29.3686 7.4752 1.8012 10.7710 25.5994 25.8582 50.7405 2.9548 0.4746 25.5378 200.5250 21.5543 4.6844 5.9156 106.6675 97.4242 21.0566 13.5366 2.8829 4.3430 9.3663 14.0764 4.7710 6.6771 25.7898 21.1119 23.0676 12.0625 8.7048 48.6201 6.0739 51.3356 5.9601 2.4144 3.2434 7.0989 5.7778 13.9145 17.8100 15.6073 0.2914 1.9412 1.7093 0.1284 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AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:29nC3C3C3C3C3C3HHHHN4BCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.7119,1.1664,.9761;.6734,1.0949,.8829;1.4492,2.1599,.3918;.7322,3.3093,.0333;-.6457,3.423,.1408;-1.3732,2.3326,.6071;-1.2739,.3172,1.3484;1.1724,.1814,1.1893;-1.164,4.3375,-.1278;-2.4518,2.4047,.6895;1.4937,4.5023,-.4147;3.0099,1.9295,.2392;1.0297,5.0639,-1.7218;.0543,5.5276,-1.5884;1.7522,5.8114,-2.0489;.9653,4.2508,-2.4431;1.5691,5.5497,.6535;2.2153,6.356,.3078;.5652,5.926,.844;1.9721,5.092,1.5556;2.4485,4.1713,-.5752;3.8724,2.5864,-.918;3.3432,2.9385,-1.8117;4.4849,3.4113,-.5207;4.6117,1.855,-1.2625;3.735,.9502,1.2267;3.665,-.059,.7906;4.8047,1.1609,1.3153;3.2926,.8926,2.2247; Gaussian 16 GINC-IRENE3269 ZOUBRITL Me_Me-H+ ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:29nC3C3C3C3C3C3HHHHN4BCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.7119,1.1664,.9761;.6734,1.0949,.8829;1.4492,2.1599,.3918;.7322,3.3093,.0333;-.6457,3.423,.1408;-1.3732,2.3326,.6071;-1.2739,.3172,1.3484;1.1724,.1814,1.1893;-1.164,4.3375,-.1278;-2.4518,2.4047,.6895;1.4937,4.5023,-.4147;3.0099,1.9295,.2392;1.0297,5.0639,-1.7218;.0543,5.5275,-1.5884;1.7522,5.8114,-2.0489;.9653,4.2508,-2.4431;1.5691,5.5497,.6535;2.2153,6.356,.3078;.5652,5.926,.844;1.9721,5.092,1.5556;2.4485,4.1713,-.5752;3.8724,2.5864,-.918;3.3432,2.9385,-1.8117;4.4849,3.4113,-.5207;4.6117,1.855,-1.2625;3.735,.9502,1.2267;3.665,-.059,.7906;4.8047,1.1609,1.3153;3.2926,.8926,2.2247; NProcShared=64 Mem=60GB OldChk=Me_Me-H+_DZ.chk Chk=Me_Me-H+.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Me-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Me-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00237 0.00378 0.00529 0.00838 0.01471 0.01668 0.01821 0.01961 0.02143 0.02339 0.02630 0.02843 0.02895 0.03054 0.03337 0.04149 0.04321 0.04487 0.04730 0.04916 0.05009 0.05069 0.05200 0.05346 0.05468 0.05865 0.10043 0.10562 0.11029 0.11296 0.11425 0.11690 0.12157 0.12469 0.12605 0.12965 0.13354 0.14112 0.15873 0.16278 0.16604 0.17823 0.18033 0.18601 0.18926 0.19532 0.19736 0.20285 0.20852 0.22606 0.24839 0.25853 0.28115 0.28571 0.31765 0.33238 0.33342 0.33393 0.34223 0.34622 0.34773 0.35047 0.35565 0.35680 0.35865 0.35977 0.36147 0.36224 0.36334 0.36934 0.37069 0.37157 0.37365 0.40380 0.43436 0.44293 0.47931 0.49054 0.52159 0.66440 -8.25337171e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.62230 2.62350 2.04693 2.65401 2.04808 2.64318 2.99489 2.61601 2.80360 2.62414 2.04773 2.04655 2.82516 2.82816 1.93013 2.98937 2.95643 2.05419 2.05791 2.05566 2.05728 2.05578 2.05598 2.07061 2.08168 2.06812 2.08140 2.06552 2.06412 2.09369 2.09353 2.09588 2.13354 2.07398 2.07561 2.01483 2.05588 2.21138 2.15809 2.06596 2.05750 2.07472 2.12211 2.08635 2.09101 2.10460 2.08752 1.98861 1.95309 1.84046 1.95617 1.84822 1.86570 2.14307 2.07748 2.06137 1.90743 1.88920 1.89300 1.91736 1.92553 1.93065 1.89630 1.89610 1.89233 1.92490 1.93320 1.92016 2.04916 1.92389 1.90454 1.89669 1.86236 1.81148 1.86471 1.96573 2.00741 1.84336 1.86137 1.91023 -0.02822 3.12497 3.12703 -0.00296 0.00472 -3.12559 3.13263 0.00233 0.02552 -3.06916 -3.12769 0.06082 -0.00035 3.07849 3.08946 -0.11488 2.54419 -0.54251 -0.54456 2.65194 -0.02179 3.11963 -3.10091 0.04051 2.23879 -1.80258 0.21952 -0.96190 1.27991 -2.98117 0.01931 -3.13346 -3.12212 0.00830 1.22684 -2.96856 -0.87310 -1.01341 1.07438 -3.11334 -3.04163 -0.95384 1.14163 3.04776 -1.14096 0.94549 -0.97655 1.11791 -3.07882 1.04107 3.13554 -1.06119 -0.36797 1.81598 -2.48854 2.71920 -1.38004 0.59863 1.53341 -2.73351 -0.52845 -1.55586 0.46041 2.66546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 2.62231 2.62351 2.04694 2.65402 2.04809 2.64319 2.99489 2.61602 2.80360 2.62415 2.04773 2.04656 2.82516 2.82817 1.93013 2.98938 2.95643 2.05419 2.05791 2.05566 2.05728 2.05579 2.05599 2.07061 2.08168 2.06813 2.08140 2.06552 2.06412 2.09369 2.09353 2.09588 2.13354 2.07398 2.07561 2.01483 2.05588 2.21138 2.15809 2.06596 2.05750 2.07472 2.12211 2.08635 2.09101 2.10460 2.08752 1.98861 1.95309 1.84045 1.95617 1.84822 1.86570 2.14308 2.07749 2.06137 1.90744 1.88920 1.89300 1.91736 1.92553 1.93065 1.89630 1.89610 1.89233 1.92490 1.93320 1.92016 2.04917 1.92388 1.90454 1.89669 1.86236 1.81148 1.86472 1.96573 2.00741 1.84336 1.86137 1.91023 -0.02822 3.12497 3.12703 -0.00296 0.00471 -3.12559 3.13263 0.00233 0.02552 -3.06916 -3.12769 0.06082 -0.00036 3.07848 3.08947 -0.11488 2.54420 -0.54250 -0.54455 2.65194 -0.02179 3.11963 -3.10091 0.04051 2.23879 -1.80258 0.21951 -0.96190 1.27991 -2.98118 0.01931 -3.13346 -3.12211 0.00830 1.22683 -2.96857 -0.87310 -1.01342 1.07437 -3.11335 -3.04164 -0.95385 1.14162 3.04776 -1.14096 0.94549 -0.97655 1.11791 -3.07882 1.04107 3.13554 -1.06119 -0.36796 1.81599 -2.48854 2.71921 -1.38002 0.59863 1.53341 -2.73350 -0.52845 -1.55586 0.46041 2.66546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000031 0.000008 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.570222e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 22 22 22 26 26 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29 1.3877 1.3883 1.0832 1.4044 1.0838 1.3987 1.5848 1.3843 1.4836 1.3886 1.0836 1.083 1.495 1.4966 1.0214 1.5819 1.5645 1.087 1.089 1.0878 1.0887 1.0879 1.088 1.0957 1.1016 1.0944 1.1014 1.093 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29 119.9598 119.9506 120.0849 122.2427 118.8303 118.9237 115.4411 117.7933 126.7027 123.6495 118.371 117.8859 118.8726 121.5882 119.5392 119.806 120.5848 119.606 113.9391 111.9035 105.4504 112.0801 105.8951 106.8968 122.7891 119.0311 118.1079 109.2879 108.2433 108.4609 109.8567 110.3247 110.6179 108.6499 108.6385 108.4225 110.2886 110.7641 110.0172 117.4085 110.2306 109.1222 108.6723 106.7055 103.7904 106.8401 112.628 115.0161 105.6165 106.6484 109.4482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 3 3 3 26 26 26 3 3 3 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 26 22 26 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 27 28 29 27 28 -1.6171 179.0476 179.1655 -0.1698 0.2702 -179.083 179.4865 0.1334 1.462 -175.8498 -179.2034 3.4849 -0.0203 176.3842 177.0133 -6.5821 145.7711 -31.0833 -31.2008 151.9448 -1.2484 178.7417 -177.6692 2.3209 128.2732 -103.2804 12.5773 -55.1127 73.3337 -170.8086 1.1062 -179.5343 -178.8841 0.4754 70.2925 -170.086 -50.0247 -58.064 61.5575 -178.3812 -174.2724 -54.6509 65.4103 174.6239 -65.3723 54.1729 -55.9525 64.0514 -176.4035 59.6491 179.653 -60.8019 -21.0832 104.0478 -142.583 155.7987 -79.0703 34.2989 87.8581 -156.6183 -30.278 -89.144 26.3796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 29 29 29 1.00e+00 60 F 0.000000 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88466 0.23835 0.22799 0.17202 0.75865 0.53363 0.51921 0.43650 0.45970 0.17821 0.23012 0.33189 0.13880 -0.02597 0.02382 0.01151 0.00428 0.00966 0.00680 0.01697 0.02030 1.10447 0.88465 0.23921 0.22585 0.16823 0.76109 0.53367 0.51786 0.42638 0.46232 0.19140 0.26348 0.32601 -0.11866 -0.03945 0.03915 0.02902 0.00490 0.01118 0.00573 0.01792 0.01984 1.10443 0.88476 0.24284 0.21880 0.17217 0.75307 0.56131 0.50681 0.43805 0.44592 0.20989 0.18451 0.34198 -0.04651 -0.03099 -0.08349 0.01662 0.00601 0.00826 0.00973 0.01463 0.01576 1.10451 0.88463 0.23325 0.20130 0.19099 0.75592 0.52451 0.48078 0.47806 0.42262 0.16856 0.12651 0.35558 -0.09847 -0.03457 -0.16245 -0.02059 0.00633 0.01455 0.01157 0.02430 0.03006 1.10436 0.88467 0.23390 0.22982 0.18036 0.75345 0.52277 0.51986 0.45264 0.44000 0.13790 0.26796 0.34863 0.02391 -0.02618 0.11724 0.00453 0.00512 0.01084 0.00591 0.01853 0.01587 1.10444 0.88467 0.23619 0.22960 0.17059 0.76072 0.53237 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0.47767 0.02529 0.01795 0.00555 0.01261 0.00672 0.26742 0.47599 0.04000 0.01102 0.01289 0.00595 0.00524 0.26838 0.47289 0.05084 0.00496 0.00632 0.00571 0.01197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C H H H H N B C H H H C H H H H C H H H C H H H -0.281534 -0.074248 0.025426 0.302070 -0.252085 -0.486354 0.261239 0.261948 0.222477 0.269893 -0.125292 0.241995 -0.399820 0.222376 0.235602 0.244029 -0.429622 0.226951 0.239347 0.235682 0.450571 -0.840043 0.175307 0.202406 0.239271 -0.721418 0.193410 0.181486 0.178930 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.506637 -0.461519 -0.457321 -0.408529 -0.404916 -0.055805 -0.022195 -0.009241 0.007193 0.010661 1.422286 1.244211 1.389286 1.193255 1.134167 1.084247 1.271440 0.243529 0.215253 0.159284 4.684746372757D+02 6.5941 19.4282 -1.1550 20.5492 -46.5348 26.3447 -67.1539 26.8945 -3.4382 -9.9709 -17.4202 55.4594 -38.0392 26.8945 -3.4382 -9.9709 -229.8446 -105.0518 -45.3956 37.4804 -125.9990 -12.7921 -88.0870 -181.8507 -57.6189 -10.4450 -1864.5063 -1986.4729 -440.9555 -597.9157 -18.4506 -67.2722 -136.5714 -3.9922 31.6184 -799.5832 -420.8131 -726.6532 18.7111 -42.6694 -215.1595 0 -470.7007426 9.227E-9 1.631E-5 -12.9514637,41.2326684,-28.2812047,19.9954199,-2.5561919,-7.4131517 C01 [X(C10H17B1N1)] 0.0886728 2.0906555 -0.7052332 -0.000001954 -0.000014693 -0.000030353 0.000000334 -0.000011478 -0.000027130 0.000001631 -0.000004868 -0.000011874 0.000000928 0.000000625 0.000000090 -0.000001408 -0.000001608 -0.000002946 -0.000002296 -0.000009640 -0.000018127 -0.000001689 -0.000019185 -0.000043016 -0.000000400 -0.000014952 -0.000037090 -0.000001014 0.000000455 0.000007295 -0.000001964 -0.000011549 -0.000020808 -0.000000474 0.000006025 0.000018043 0.000000044 -0.000000188 -0.000009264 0.000003890 0.000022051 0.000023604 0.000002368 0.000019514 0.000026018 0.000004188 0.000026931 0.000034896 0.000006875 0.000030635 0.000012725 -0.000004098 -0.000007378 0.000031014 -0.000003718 -0.000001998 0.000043335 -0.000005658 -0.000010440 0.000033015 -0.000006567 -0.000018336 0.000027189 0.000001374 0.000008485 0.000016743 0.000003290 0.000015131 0.000000842 0.000005854 0.000025360 0.000003176 0.000001759 0.000009623 0.000014183 0.000005993 0.000019549 -0.000005063 -0.000001309 -0.000013735 -0.000019582 0.000000769 -0.000006893 -0.000032233 -0.000001829 -0.000012256 -0.000013442 -0.000004920 -0.000025185 -0.000021240 144.92469999999997 AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:29nC3C3C3C3C3C3HHHHN4BCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.7093,1.1682,.9729;.6735,1.0958,.8816;1.4488,2.1599,.3925;.7351,3.3082,.0341;-.6404,3.4211,.141;-1.3684,2.3333,.605;-1.2719,.3199,1.3433;1.1705,.1829,1.1884;-1.1576,4.3345,-.1278;-2.4459,2.406,.6861;1.4965,4.5003,-.4136;3.0091,1.928,.2394;1.0314,5.0621,-1.7186;.0563,5.5232,-1.584;1.7527,5.8104,-2.044;.9693,4.2507,-2.4405;1.5738,5.5465,.6537;2.2201,6.3509,.3066;.5714,5.9237,.8442;1.9772,5.0893,1.5548;2.4493,4.1698,-.575;3.8631,2.5843,-.9192;3.3269,2.9157,-1.8154;4.4509,3.4295,-.5272;4.6228,1.8707,-1.2529;3.7325,.9545,1.2276;3.6621,-.0541,.7906;4.8018,1.1629,1.3158;3.29,.8952,2.2244; Gaussian 16 GINC-IRENE3269 ZOUBRITL Me_Me-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4/rA:29nC3C3C3C3C3C3HHHHN4BCHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.7093,1.1682,.9729;.6735,1.0958,.8816;1.4488,2.1599,.3925;.7351,3.3082,.0341;-.6404,3.4211,.141;-1.3684,2.3333,.605;-1.2719,.3199,1.3433;1.1705,.1829,1.1884;-1.1576,4.3345,-.1278;-2.4459,2.406,.6861;1.4965,4.5003,-.4136;3.0091,1.928,.2394;1.0314,5.0621,-1.7186;.0563,5.5232,-1.584;1.7527,5.8104,-2.044;.9693,4.2507,-2.4405;1.5738,5.5465,.6537;2.2201,6.3509,.3066;.5714,5.9237,.8442;1.9772,5.0893,1.5548;2.4493,4.1698,-.575;3.8631,2.5843,-.9192;3.3269,2.9157,-1.8154;4.4509,3.4295,-.5272;4.6228,1.8707,-1.2529;3.7325,.9545,1.2276;3.6621,-.0541,.7906;4.8018,1.1629,1.3158;3.29,.8952,2.2244; Me_Me-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 22 22 22 26 26 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29 1.3877 1.3883 1.0832 1.4044 1.0838 1.3987 1.5848 1.3843 1.4836 1.3886 1.0836 1.083 1.495 1.4966 1.0214 1.5819 1.5645 1.087 1.089 1.0878 1.0887 1.0879 1.088 1.0957 1.1016 1.0944 1.1014 1.093 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29 119.9598 119.9506 120.0849 122.2427 118.8303 118.9237 115.4411 117.7933 126.7027 123.6495 118.371 117.8859 118.8726 121.5882 119.5392 119.806 120.5848 119.606 113.9391 111.9035 105.4504 112.0801 105.8951 106.8968 122.7891 119.0311 118.1079 109.2879 108.2433 108.4609 109.8567 110.3247 110.6179 108.6499 108.6385 108.4225 110.2886 110.7641 110.0172 117.4085 110.2306 109.1222 108.6723 106.7055 103.7904 106.8401 112.628 115.0161 105.6165 106.6484 109.4482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 3 3 3 26 26 26 3 3 3 22 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 26 22 26 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 27 28 29 27 28 29 -1.6171 179.0476 179.1655 -0.1698 0.2702 -179.083 179.4865 0.1334 1.462 -175.8498 -179.2034 3.4849 -0.0203 176.3842 177.0133 -6.5821 145.7711 -31.0833 -31.2008 151.9448 -1.2484 178.7417 -177.6692 2.3209 128.2732 -103.2804 12.5773 -55.1127 73.3337 -170.8086 1.1062 -179.5343 -178.8841 0.4754 70.2925 -170.086 -50.0247 -58.064 61.5575 -178.3812 -174.2724 -54.6509 65.4103 174.6239 -65.3723 54.1729 -55.9525 64.0514 -176.4035 59.6491 179.653 -60.8019 -21.0832 104.0478 -142.583 155.7987 -79.0703 34.2989 87.8581 -156.6183 -30.278 -89.144 26.3796 152.7199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00166 0.00243 0.00373 0.00536 0.00842 0.01423 0.01680 0.01806 0.01954 0.02139 0.02324 0.02613 0.02831 0.02881 0.03131 0.03374 0.04050 0.04278 0.04482 0.04700 0.04896 0.04928 0.05022 0.05150 0.05264 0.05386 0.05854 0.09881 0.10417 0.10851 0.11041 0.11291 0.11544 0.12022 0.12291 0.12491 0.12814 0.13216 0.13967 0.15737 0.16035 0.16655 0.17730 0.17978 0.18537 0.18874 0.19473 0.19579 0.20088 0.20852 0.22603 0.24702 0.25614 0.27809 0.28240 0.31442 0.32829 0.32939 0.32956 0.33744 0.34159 0.34194 0.34521 0.35059 0.35191 0.35322 0.35387 0.35558 0.35743 0.35893 0.36428 0.36545 0.36595 0.36881 0.39934 0.43119 0.43875 0.47225 0.48341 0.51989 0.67675 Angle between quadratic step and forces= 64.74 degrees. 1 2 0.00000752 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.62230 2.62350 2.04693 2.65401 2.04808 2.64318 2.99489 2.61601 2.80360 2.62414 2.04773 2.04655 2.82516 2.82816 1.93013 2.98937 2.95643 2.05419 2.05791 2.05566 2.05728 2.05578 2.05598 2.07061 2.08168 2.06812 2.08140 2.06552 2.06412 2.09369 2.09353 2.09588 2.13354 2.07398 2.07561 2.01483 2.05588 2.21138 2.15809 2.06596 2.05750 2.07472 2.12211 2.08635 2.09101 2.10460 2.08752 1.98861 1.95309 1.84046 1.95617 1.84822 1.86570 2.14307 2.07748 2.06137 1.90743 1.88920 1.89300 1.91736 1.92553 1.93065 1.89630 1.89610 1.89233 1.92490 1.93320 1.92016 2.04916 1.92389 1.90454 1.89669 1.86236 1.81148 1.86471 1.96573 2.00741 1.84336 1.86137 1.91023 -0.02822 3.12497 3.12703 -0.00296 0.00472 -3.12559 3.13263 0.00233 0.02552 -3.06916 -3.12769 0.06082 -0.00035 3.07849 3.08946 -0.11488 2.54419 -0.54251 -0.54456 2.65194 -0.02179 3.11963 -3.10091 0.04051 2.23879 -1.80258 0.21952 -0.96190 1.27991 -2.98117 0.01931 -3.13346 -3.12212 0.00830 1.22684 -2.96856 -0.87310 -1.01341 1.07438 -3.11334 -3.04163 -0.95384 1.14163 3.04776 -1.14096 0.94549 -0.97655 1.11791 -3.07882 1.04107 3.13554 -1.06119 -0.36797 1.81598 -2.48854 2.71920 -1.38004 0.59863 1.53341 -2.73351 -0.52845 -1.55586 0.46041 2.66546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 2.62231 2.62351 2.04694 2.65402 2.04809 2.64319 2.99489 2.61602 2.80360 2.62415 2.04773 2.04656 2.82516 2.82817 1.93013 2.98938 2.95643 2.05419 2.05791 2.05566 2.05728 2.05579 2.05599 2.07061 2.08168 2.06813 2.08140 2.06552 2.06412 2.09369 2.09353 2.09588 2.13354 2.07398 2.07561 2.01483 2.05588 2.21138 2.15809 2.06596 2.05750 2.07472 2.12211 2.08635 2.09101 2.10460 2.08752 1.98861 1.95309 1.84045 1.95617 1.84822 1.86570 2.14308 2.07749 2.06137 1.90744 1.88920 1.89300 1.91736 1.92553 1.93065 1.89630 1.89610 1.89233 1.92490 1.93320 1.92016 2.04917 1.92388 1.90454 1.89669 1.86236 1.81148 1.86472 1.96573 2.00741 1.84336 1.86137 1.91023 -0.02822 3.12497 3.12703 -0.00296 0.00471 -3.12559 3.13263 0.00233 0.02552 -3.06916 -3.12769 0.06082 -0.00036 3.07848 3.08947 -0.11488 2.54420 -0.54250 -0.54455 2.65194 -0.02179 3.11963 -3.10091 0.04051 2.23879 -1.80258 0.21951 -0.96190 1.27991 -2.98118 0.01931 -3.13346 -3.12211 0.00830 1.22683 -2.96857 -0.87310 -1.01342 1.07437 -3.11335 -3.04164 -0.95385 1.14162 3.04776 -1.14096 0.94549 -0.97655 1.11791 -3.07882 1.04107 3.13554 -1.06119 -0.36797 1.81599 -2.48854 2.71921 -1.38002 0.59863 1.53342 -2.73350 -0.52845 -1.55586 0.46041 2.66546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000031 0.000008 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.522994e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 22 22 22 26 26 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29 1.3877 1.3883 1.0832 1.4044 1.0838 1.3987 1.5848 1.3843 1.4836 1.3886 1.0836 1.083 1.495 1.4966 1.0214 1.5819 1.5645 1.087 1.089 1.0878 1.0887 1.0879 1.088 1.0957 1.1016 1.0944 1.1014 1.093 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29 119.9598 119.9506 120.0849 122.2427 118.8303 118.9237 115.4411 117.7933 126.7027 123.6495 118.371 117.8859 118.8726 121.5882 119.5392 119.806 120.5848 119.606 113.9391 111.9035 105.4504 112.0801 105.8951 106.8968 122.7891 119.0311 118.1079 109.2879 108.2433 108.4609 109.8567 110.3247 110.6179 108.6499 108.6385 108.4225 110.2886 110.7641 110.0172 117.4085 110.2306 109.1222 108.6723 106.7055 103.7904 106.8401 112.628 115.0161 105.6165 106.6484 109.4482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 3 3 3 26 26 26 3 3 3 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 26 22 26 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 27 28 29 27 28 -1.6171 179.0476 179.1655 -0.1698 0.2702 -179.083 179.4865 0.1334 1.462 -175.8498 -179.2034 3.4849 -0.0203 176.3842 177.0133 -6.5821 145.7711 -31.0833 -31.2008 151.9448 -1.2484 178.7417 -177.6692 2.3209 128.2732 -103.2804 12.5773 -55.1127 73.3337 -170.8086 1.1062 -179.5343 -178.8841 0.4754 70.2925 -170.086 -50.0247 -58.064 61.5575 -178.3812 -174.2724 -54.6509 65.4103 174.6239 -65.3723 54.1729 -55.9525 64.0514 -176.4035 59.6491 179.653 -60.8019 -21.0832 104.0478 -142.583 155.7987 -79.0703 34.2989 87.8581 -156.6183 -30.278 -89.144 26.3796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.387662 0.000000 2.444905 1.404443 0.000000 2.747265 2.369939 1.398712 0.000000 2.402542 2.771536 2.453285 1.384334 0.000000 1.388298 2.403565 2.830489 2.387707 1.388637 0.000000 1.083191 2.144706 3.419300 3.830433 3.385462 2.146701 0.000000 2.133234 1.083799 2.149285 3.359999 3.855138 3.377955 2.451101 0.000000 3.382077 3.854994 3.434119 2.159191 1.083611 2.141555 4.277216 4.938486 0.000000 2.151803 3.388981 3.913465 3.370173 2.141755 1.082990 2.482330 4.274640 2.457924 0.000000 4.229725 3.734302 2.475798 1.483599 2.457360 3.733697 5.312819 4.616561 2.674547 4.597544 0.000000 3.865422 2.561222 1.584830 2.667918 3.944320 4.411351 4.704388 2.706760 4.825703 5.494045 3.054662 0.000000 5.043560 4.756132 3.613064 2.497215 2.991092 4.313315 6.096684 5.681319 2.802146 4.992966 1.495008 4.191393 0.000000 5.107870 5.105069 4.142183 2.825829 2.807176 4.122707 6.116182 6.119384 2.237627 4.596893 2.119029 4.996925 1.087029 0.000000 6.059143 5.652502 4.399463 3.408046 4.026194 5.371036 7.125118 6.515859 3.784129 6.055686 2.107203 4.676061 1.088999 1.780937 0.000000 4.895962 4.590899 3.553451 2.658253 3.153310 4.291313 5.898344 5.454913 3.143064 4.984134 2.109103 4.091131 1.087806 1.785048 1.789842 0.000000 4.948155 4.546552 3.399006 2.469304 3.111821 4.357022 5.990932 5.405293 3.088765 5.101164 1.496600 3.914722 2.481325 2.703857 2.716527 3.408611 0.000000 5.990461 5.508005 4.262252 3.396660 4.098054 5.395105 7.045685 6.318502 3.957704 6.121895 2.113542 4.493156 2.678689 2.990224 2.456834 3.677177 1.088667 0.000000 4.926578 4.829059 3.891023 2.742966 2.868103 4.087840 5.920216 5.782215 2.541559 4.637089 2.112808 4.719464 2.742656 2.514326 3.122542 3.707590 1.087874 1.786057 0.000000 4.788576 4.254457 3.195547 2.650945 3.410804 4.437367 5.774789 4.985748 3.636991 5.245742 2.110131 3.576099 3.407438 3.705419 3.677234 4.204899 1.087980 1.791290 1.782543 0.000000 4.624103 3.837224 2.444753 2.012874 3.258804 4.397695 5.687602 4.543167 3.638274 5.353905 1.021382 2.449910 2.028466 2.928566 2.309773 2.382668 2.042452 2.363643 2.935466 2.367353 0.000000 5.147040 3.953713 2.780198 3.349129 4.701678 5.454750 6.050983 4.178399 5.375582 6.512444 3.086652 1.581909 3.846684 4.854978 4.015810 3.669508 4.060700 4.288192 5.009610 3.993991 2.151946 0.000000 5.207586 4.198322 2.995542 3.208055 4.452235 5.314380 6.153366 4.597944 4.997158 6.312056 2.797574 2.301922 3.144145 4.189211 3.302995 2.780501 4.011377 4.186681 4.869749 4.231381 1.970166 1.095718 0.000000 5.830218 4.658285 3.386822 3.759861 5.134998 6.028890 6.776348 4.923945 5.695078 7.077099 3.144544 2.218353 3.972109 4.981255 3.905094 4.056665 3.762161 3.769062 4.811697 3.634411 2.134613 1.101580 1.785202 0.000000 5.820546 4.555590 3.586811 4.340078 5.661083 6.289652 6.625141 4.552727 6.383496 7.349313 4.170469 2.198730 4.826977 5.856884 4.938051 4.519138 5.142248 5.317544 6.102307 5.024085 3.235601 1.094404 1.757191 1.727989 0.000000 4.454197 3.081765 2.713987 3.993576 5.136842 5.320520 5.045794 2.675980 6.097144 6.369655 4.501799 1.564475 5.731399 6.503306 6.180874 5.652868 5.106483 5.679499 5.901931 4.503881 3.903078 2.698516 3.642889 3.117900 2.790144 0.000000 4.542670 3.203477 3.155771 4.521549 5.568683 5.571334 4.978879 2.534254 6.582789 6.585600 5.184845 2.158502 6.276362 7.053168 6.787753 6.018497 5.978855 6.583117 6.729736 5.466024 4.601847 3.150430 3.965279 3.807197 2.967163 1.101428 0.000000 5.521771 4.151671 3.617951 4.773195 6.008151 6.320363 6.132012 3.763433 6.903529 7.380470 5.005489 2.226685 6.215176 7.066967 6.495060 6.191366 5.484061 5.882115 6.386289 4.842786 4.260413 2.810173 3.879778 2.942413 2.670504 1.093025 1.748146 0.000000 4.199421 2.947851 2.888868 4.140970 5.115557 5.137278 4.681722 2.464408 6.094546 6.127755 4.813804 2.255199 6.165423 6.810264 6.688974 6.197288 5.200682 5.881073 5.880600 4.445457 4.389347 3.614397 4.517095 3.916894 3.849666 1.092286 1.759429 1.784045 0.000000 0.9933381 0.9285773 0.5549180 1 -470.700742583 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.65D-14 1.11D-09 XBig12= 7.26D+01 4.55D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.65D-14 1.11D-09 XBig12= 6.15D+00 3.96D-01. 87 vectors produced by pass 2 Test12= 1.65D-14 1.11D-09 XBig12= 1.19D-01 7.84D-02. 87 vectors produced by pass 3 Test12= 1.65D-14 1.11D-09 XBig12= 1.06D-03 3.72D-03. 87 vectors produced by pass 4 Test12= 1.65D-14 1.11D-09 XBig12= 7.07D-06 2.45D-04. 87 vectors produced by pass 5 Test12= 1.65D-14 1.11D-09 XBig12= 4.50D-08 1.77D-05. 82 vectors produced by pass 6 Test12= 1.65D-14 1.11D-09 XBig12= 2.63D-10 1.37D-06. 18 vectors produced by pass 7 Test12= 1.65D-14 1.11D-09 XBig12= 1.23D-12 8.04D-08. 3 vectors produced by pass 8 Test12= 1.65D-14 1.11D-09 XBig12= 6.40D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 625 with 90 vectors. Isotropic polarizability for W= 0.000000 148.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.506637 -0.461519 -0.457321 -0.408529 -0.404916 -0.055805 -0.022195 -0.009241 0.007193 0.010661 1.422286 1.244211 1.389286 1.193255 1.134167 1.084246 1.271440 0.243529 0.215253 0.159284 4.684746374267D+02 PT88320.900S 2021-03-23T23:46:52.000 -10.36273 -10.36072 -10.35508 -10.35496 -10.32210 -10.30140 -6.91832 -1.20471 -1.03665 -0.93667 -0.93069 -0.92551 -0.87628 -0.86892 -0.83327 -0.79708 -0.77026 -0.72332 -0.70271 -0.66695 -0.65374 -0.61987 -0.61218 -0.59558 -0.59143 -0.58252 -0.57346 -0.56678 -0.56250 -0.55603 -0.53887 -0.53057 -0.52073 -0.51494 -0.50664 -0.46152 -0.45732 -0.40853 -0.40492 -0.05581 -0.02219 -0.00924 0.00719 0.01066 0.01272 0.02603 0.02731 0.02891 0.03080 0.03524 0.04023 0.04643 0.04940 0.05347 0.05864 0.06569 0.07010 0.07226 0.08055 0.08525 0.08874 0.08995 0.09925 0.10119 0.10555 0.11292 0.11524 0.12461 0.12573 0.12978 0.13321 0.13468 0.13747 0.14086 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0.01697 0.02030 1.10447 0.88465 0.23921 0.22585 0.16823 0.76109 0.53367 0.51786 0.42638 0.46232 0.19140 0.26348 0.32601 -0.11866 -0.03945 0.03915 0.02902 0.00490 0.01118 0.00573 0.01792 0.01984 1.10443 0.88476 0.24284 0.21880 0.17217 0.75307 0.56131 0.50681 0.43805 0.44592 0.20989 0.18451 0.34198 -0.04651 -0.03099 -0.08349 0.01662 0.00601 0.00826 0.00973 0.01463 0.01576 1.10451 0.88463 0.23325 0.20130 0.19099 0.75592 0.52451 0.48078 0.47806 0.42262 0.16856 0.12651 0.35558 -0.09847 -0.03457 -0.16245 -0.02059 0.00633 0.01455 0.01157 0.02430 0.03006 1.10436 0.88467 0.23390 0.22982 0.18036 0.75345 0.52277 0.51986 0.45264 0.44000 0.13790 0.26796 0.34863 0.02391 -0.02618 0.11724 0.00453 0.00512 0.01084 0.00591 0.01853 0.01587 1.10444 0.88467 0.23619 0.22960 0.17059 0.76072 0.53237 0.52121 0.43312 0.45410 0.27120 0.17360 0.31600 0.24199 0.16494 -0.06897 0.00168 0.00610 0.00577 0.01006 0.02094 0.01604 0.27093 0.48789 0.00293 -0.04750 0.00710 0.01098 0.00643 0.27238 0.48065 0.01689 -0.05658 0.00666 0.01203 0.00603 0.27089 0.48568 0.02830 -0.03293 0.00701 0.01219 0.00637 0.27087 0.48668 -0.00192 -0.05012 0.01509 0.00428 0.00522 1.09542 0.89597 0.27042 0.25857 0.25512 0.86004 0.62048 0.60802 0.60355 0.67181 0.41977 0.38903 0.38167 -0.25514 0.08678 -0.05244 -0.02180 0.00899 0.00532 0.00944 0.00728 0.00699 1.13283 0.85398 0.19675 0.10218 0.15125 0.66157 0.41675 0.22767 0.32578 0.34715 0.03558 0.07090 0.03700 0.07444 0.06346 -0.10670 0.05079 0.02419 0.03014 0.01530 0.02582 0.02118 1.10439 0.88481 0.22927 0.22631 0.18088 0.74106 0.54078 0.53652 0.45140 0.53900 0.33096 0.31484 0.16748 0.13155 -0.00989 0.01796 -0.04244 0.01382 0.00791 0.01572 0.00613 0.01136 0.27084 0.46620 0.01098 0.00737 0.01243 0.00655 0.00326 0.26988 0.46782 0.00348 0.00146 0.00811 0.00919 0.00446 0.26953 0.46754 -0.00878 0.00587 0.00470 0.00920 0.00790 1.10440 0.88478 0.23568 0.20032 0.19955 0.74358 0.55303 0.48763 0.48637 0.52464 0.34787 0.22116 0.23464 0.15958 -0.00433 0.00961 -0.01402 0.00976 0.00668 0.01932 0.00834 0.01103 0.27004 0.46980 0.00453 0.00678 0.00799 0.00972 0.00420 0.27038 0.46434 0.00091 0.00310 0.01243 0.00520 0.00429 0.26954 0.47079 -0.00277 0.00480 0.00596 0.00487 0.01113 0.26477 0.38166 -0.05799 -0.08104 0.02369 0.01036 0.00799 1.10420 0.88490 0.21965 0.21318 0.21886 0.71908 0.51857 0.50869 0.51683 0.56483 0.39926 0.40434 0.35413 0.17016 -0.01271 0.02109 0.00505 0.00491 0.00834 0.00654 0.00176 0.00837 0.26863 0.48328 0.04042 0.00808 0.00714 0.00578 0.01137 0.26140 0.47940 0.01320 0.01894 0.00814 0.00975 0.00675 0.26449 0.46494 0.01467 -0.00772 0.00946 0.00877 0.00611 1.10418 0.88494 0.21853 0.21676 0.21835 0.72170 0.51519 0.51818 0.51766 0.52947 0.37429 0.37361 0.33896 0.19402 0.02206 -0.04813 -0.00858 0.00771 0.00536 0.00588 0.00880 0.00248 0.26079 0.47767 0.02529 0.01795 0.00555 0.01261 0.00672 0.26742 0.47599 0.04000 0.01102 0.01289 0.00595 0.00524 0.26838 0.47289 0.05084 0.00496 0.00632 0.00571 0.01197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C H H H H N B C H H H C H H H H C H H H C H H H -0.281534 -0.074248 0.025426 0.302070 -0.252085 -0.486354 0.261239 0.261948 0.222477 0.269893 -0.125292 0.241995 -0.399820 0.222376 0.235602 0.244029 -0.429622 0.226951 0.239347 0.235682 0.450571 -0.840043 0.175307 0.202406 0.239271 -0.721418 0.193410 0.181486 0.178930 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 22 26 C C C C C C N B C C C C -0.020295 0.187700 0.025426 0.302070 -0.029608 -0.216461 0.325279 0.241995 0.302187 0.272358 -0.223059 -0.167592 1.00000 174.613 -2.623 155.712 -7.720 -21.943 114.245 162.228 -2.466 150.228 -5.072 -15.892 115.440 -0.0007 -0.0000 0.0002 26.9539 35.2639 39.6976 87.6899 111.8795 139.9772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 87.0599 111.1864 138.0634 145.7823 160.5691 190.7913 201.0535 241.4936 286.5742 319.9586 332.1210 341.6923 357.1521 385.1064 437.8544 468.2956 504.7555 527.6016 569.6582 614.5333 672.1486 711.9228 763.6690 784.4068 801.1357 854.5592 864.6031 909.4096 931.5599 941.8674 1010.0566 1035.9231 1041.6399 1044.8644 1078.4403 1084.1516 1122.8094 1154.2124 1170.2548 1198.4278 1205.2021 1228.3302 1256.1930 1286.5649 1306.8730 1337.4935 1343.1425 1352.4873 1429.8380 1437.4375 1451.0859 1457.4952 1472.7492 1480.9022 1493.1682 1495.3681 1501.4231 1507.5989 1523.5613 1531.6167 1538.6275 1545.6158 1642.3231 1686.0118 3013.8565 3016.8068 3085.5232 3090.5950 3093.8387 3094.3718 3113.6946 3137.8377 3192.2780 3196.9848 3202.0643 3205.7052 3208.9092 3213.2311 3220.3769 3231.4783 3486.7356 2.8415 3.3613 1.9681 1.6518 3.5442 1.1248 1.8811 2.0914 1.3562 2.8575 2.0384 2.2781 1.3901 2.6341 2.3655 2.9857 2.8032 3.4111 3.2874 3.5753 2.6223 1.5809 3.0902 3.7657 1.4242 1.5909 1.5690 1.5696 1.7706 3.2137 1.3795 2.2691 2.6983 1.4361 1.4653 1.7318 2.1488 2.8806 1.6238 1.8259 1.1474 1.5727 2.6967 1.6838 2.0494 2.5692 1.3299 1.4272 1.2871 1.1629 1.0547 1.0959 1.1806 1.1172 1.2874 1.3576 1.1006 1.1563 1.1074 1.3020 1.2849 1.2133 5.3479 5.8818 1.0462 1.0486 1.0846 1.0325 1.0801 1.0352 1.0992 1.1032 1.1087 1.1085 1.1078 1.0882 1.1076 1.0914 1.0945 1.0992 1.0754 0.0127 0.0245 0.0221 0.0207 0.0538 0.0241 0.0448 0.0719 0.0656 0.1724 0.1325 0.1567 0.1045 0.2302 0.2672 0.3858 0.4208 0.5594 0.6285 0.7955 0.6980 0.4721 1.0618 1.3652 0.5385 0.6845 0.6910 0.7648 0.9053 1.6797 0.8292 1.4347 1.7249 0.9238 1.0041 1.1993 1.5961 2.2610 1.3102 1.5451 0.9819 1.3981 2.5072 1.6421 2.0623 2.7079 1.4136 1.5382 1.5504 1.4156 1.3085 1.3716 1.5088 1.4435 1.6912 1.7886 1.4618 1.5485 1.5145 1.7996 1.7921 1.7078 8.4986 9.8511 5.5991 5.6226 6.0836 5.8108 6.0912 5.8402 6.2790 6.3996 6.6570 6.6755 6.6924 6.5886 6.7194 6.6395 6.6878 6.7628 7.7027 0.6652 0.8735 0.7370 1.9556 2.2952 1.1501 3.9652 0.2833 0.9750 0.4016 1.2716 2.1352 0.2661 1.3924 0.4620 5.6092 6.7306 8.8847 15.7658 1.6656 3.8448 7.2810 21.5053 2.0076 48.0198 3.9562 1.6876 20.2710 17.3054 10.6766 0.8449 20.9534 30.1798 6.6225 4.0741 9.6814 25.1036 23.3132 47.2625 2.3169 0.4692 28.3348 206.0496 11.4880 2.7174 4.9914 108.5087 119.5431 15.1970 10.5931 3.4322 7.5453 7.3239 15.2058 5.4844 6.8148 26.2376 16.0215 20.6085 10.8884 8.4326 46.4623 7.9569 50.1571 7.0968 3.4835 5.7160 2.4321 14.0893 5.3870 19.7568 18.0649 0.3383 3.3983 0.8927 0.3486 2.2104 1.1064 6.2550 2.8456 230.0034 -0.01 -0.02 -0.05 -0.00 -0.01 0.00 -0.01 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.03 -0.07 -0.01 -0.03 -0.07 0.01 0.00 0.03 -0.00 -0.01 -0.03 -0.01 -0.04 -0.11 0.02 0.00 0.04 -0.01 0.01 -0.01 0.04 0.06 0.06 0.05 0.07 0.07 0.05 0.06 0.09 0.03 0.08 0.03 0.03 -0.03 0.08 0.05 -0.04 0.11 0.03 -0.02 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